N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)acetamide

C18H16N4O4 — CID 8836810

IUPACN-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)acetamide
SMILESCc1cccc(-c2noc(CNC(=O)Cc3ccc([N+](=O)[O-])cc3)n2)c1
InChIInChI=1S/C18H16N4O4/c1-12-3-2-4-14(9-12)18-20-17(26-21-18)11-19-16(23)10-13-5-7-15(8-6-13)22(24)25/h2-9H,10-11H2,1H3,(H,19,23)
InChIKeyIHZZXOKCZPVBTM-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.81
Rot. Bonds6

About N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)acetamide

N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)acetamide (PubChem CID 8836810) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)acetamide
PubChem CID8836810
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC NameN-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)acetamide
SMILESCc1cccc(-c2noc(CNC(=O)Cc3ccc([N+](=O)[O-])cc3)n2)c1
InChIInChI=1S/C18H16N4O4/c1-12-3-2-4-14(9-12)18-20-17(26-21-18)11-19-16(23)10-13-5-7-15(8-6-13)22(24)25/h2-9H,10-11H2,1H3,(H,19,23)
InChIKeyIHZZXOKCZPVBTM-UHFFFAOYSA-N
XLogP2.81
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethoxyphenyl)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 110322807
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 6459027
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide
CID 99994856
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 91635012
3-(3-nitrophenyl)-N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083765
2-(2,5-dimethylphenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 2987985
3-methyl-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
CID 83279994
1-(3-methylphenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 6461873
2-(2-methylphenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 2997367
2-(2,5-dimethylphenyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 50875120
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)acetamide
CID 2997200
N-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitro-N-(2-phenylethyl)benzamide
CID 83286824

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)acetamide (CID 8836810) is N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)acetamide is Cc1cccc(-c2noc(CNC(=O)Cc3ccc([N+](=O)[O-])cc3)n2)c1.
What is the InChIKey of N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)acetamide?
The InChIKey is IHZZXOKCZPVBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4/c1-12-3-2-4-14(9-12)18-20-17(26-21-18)11-19-16(23)10-13-5-7-15(8-6-13)22(24)25/h2-9H,10-11H2,1H3,(H,19,23).
What are the key properties of N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)acetamide?
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)acetamide has a molecular weight of 352.35 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 8836810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).